1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C27H31N9O4 — CID 146323654

IUPAC1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ncc(C(N)=O)cc1C
InChIInChI=1S/C27H31N9O4/c1-5-36-20(11-16(3)34-36)26(39)33-27-32-19-12-17(23(28)37)13-21(40-4)22(19)35(27)9-7-6-8-30-25-15(2)10-18(14-31-25)24(29)38/h6-7,10-14H,5,8-9H2,1-4H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39)/b7-6+
InChIKeyDQCLWAGXUNSOHQ-VOTSOKGWSA-N
MW545.60 g/mol
LogP2.39
Rot. Bonds11

About 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 146323654) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID146323654
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ncc(C(N)=O)cc1C
InChIInChI=1S/C27H31N9O4/c1-5-36-20(11-16(3)34-36)26(39)33-27-32-19-12-17(23(28)37)13-21(40-4)22(19)35(27)9-7-6-8-30-25-15(2)10-18(14-31-25)24(29)38/h6-7,10-14H,5,8-9H2,1-4H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39)/b7-6+
InChIKeyDQCLWAGXUNSOHQ-VOTSOKGWSA-N
XLogP2.39
TPSA185.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 146323654) is 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ncc(C(N)=O)cc1C.
What is the InChIKey of 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is DQCLWAGXUNSOHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-5-36-20(11-16(3)34-36)26(39)33-27-32-19-12-17(23(28)37)13-21(40-4)22(19)35(27)9-7-6-8-30-25-15(2)10-18(14-31-25)24(29)38/h6-7,10-14H,5,8-9H2,1-4H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39)/b7-6+.
What are the key properties of 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 146323654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).